LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.5 2.16506 375 Created triclinic box = (0 0 0) to (2.5 2.16506 375) with tilt (-1.25 0 0) 1 by 1 by 1 MPI processor grid Created 2 atoms create_atoms CPU = 0.000152111 secs Reading potential file ./SM_107643900657_000-files/b'ffield.reax.rdx' with DATE: 2010-02-19 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 1 1 63 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off, ghost pair build: copy stencil: none bin: none Setting up cg style minimization ... Unit style : real Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 25.96 | 25.96 | 25.96 Mbytes Step Atoms v_pe_metal v_lx_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pxy_metal 0 2 -17.458589 2.5 375 8949.6356 9068.2183 13602.327 13602.327 1.2536373e-11 48 2 -17.569491 2.5115172 375 -0.00085491994 -0.00086624763 -0.0012993716 -0.0012993713 2.5323243e-11 Loop time of 0.388854 on 1 procs for 48 steps with 2 atoms 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -402.60462577 -405.162090001 -405.162090001 Force two-norm initial, final = 561.991 5.39319e-05 Force max component initial, final = 397.388 3.81356e-05 Final line search alpha, max atom move = 0.0139875 5.33421e-07 Iterations, force evaluations = 48 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3861 | 0.3861 | 0.3861 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0014534 | 0.0014534 | 0.0014534 | 0.0 | 0.37 Other | | 0.0009341 | | | 0.24 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 574 ave 574 max 574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 335 ave 335 max 335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335 Ave neighs/atom = 167.5 Neighbor list builds = 0 Dangerous builds = 0 Final surface tension = -0.487264333774541 bar*angstrom Cohesive energy = 8.6818539836973 eV/atom Equilibrium lattice constant = 2.51151721699452 angstrom Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:00